Information card for entry 1564041

Structure parameters

• Formula: C69 H71 Lu N14 O6
• Calculated formula: C69 H71 Lu N14 O6
• SMILES: [Lu]1234([n]5cccc6c5c5c(cc6)ccc[n]15)(OC(=CC(=[O]2)c1cn(nc1C)C)c1cn(nc1C)C)([O]=C(C=C(O3)c1cn(nc1C)C)c1cn(nc1C)C)OC(=CC(=[O]4)c1cn(nc1C)C)c1cn(nc1C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis, crystal structure and photophysical properties of mixed-ligand lanthanide complexes with 1,3-diketonates bearing pyrazole moieties and 1,10-phenanthroline
• Authors of publication: Taydakov, Ilya V.; Korshunov, Vladislav M.; Belousov, Yuriy A.; Nelyubina, Yulia V.; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119922
• a: 12.0434 ± 0.0007 Å
• b: 20.1747 ± 0.0011 Å
• c: 27.3239 ± 0.0016 Å
• α: 90°
• β: 97.46 ± 0.001°
• γ: 90°
• Cell volume: 6582.7 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No